LAMMPS (18 Feb 2013)
# ReaxFF potential for TATB system

units		real

atom_style	charge
read_data	data.tatb
  triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
  1 by 2 by 2 MPI processor grid
  384 atoms

#     reax args: hbcut hbnewflag tripflag precision
pair_style	reax 6.0 1 1 1.0e-6
pair_coeff	* * ffield.reax 1 2 3 4

compute reax all pair reax

variable eb  	 equal c_reax[1]
variable ea  	 equal c_reax[2]
variable elp 	 equal c_reax[3]
variable emol 	 equal c_reax[4]
variable ev 	 equal c_reax[5]
variable epen 	 equal c_reax[6]
variable ecoa 	 equal c_reax[7]
variable ehb 	 equal c_reax[8]
variable et 	 equal c_reax[9]
variable eco 	 equal c_reax[10]
variable ew 	 equal c_reax[11]
variable ep 	 equal c_reax[12]
variable efi 	 equal c_reax[13]
variable eqeq 	 equal c_reax[14]

neighbor	2.5 bin
neigh_modify	delay 0 every 5 check no

fix		1 all nve

thermo		5
thermo_style 	custom step temp epair etotal press 		v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa 		v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq

timestep	0.0625

#dump		1 all custom 100 dump.reax.tatb id type q x y z

#dump		1 all image 5 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	1 pad 3

fix 		2 all reax/bonds 25 bonds.reax.tatb

run		25
Memory usage per processor = 3.32017 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq 
       0            0    -44767.08    -44767.08    7294.6353   -61120.591     486.4378    4.7236377            0     1568.024    20.788929   -279.51642   -1556.4696    252.57147   -655.84699    18862.412   -8740.6378            0     6391.023 
       5   0.63682726   -44767.816   -44767.089     8391.165   -61118.763    486.82916     4.723415            0     1567.835    20.768662   -278.20804   -1557.6962    252.64683   -655.74117    18859.328   -8738.3995            0    6388.8607 
      10    2.4306932   -44769.412   -44766.637    11717.214   -61113.142    487.89094    4.7227063            0    1567.2936    20.705084    -274.3751   -1560.8546    252.87219   -655.43578     18850.19   -8731.1085            0    6381.8302 
      15    5.0590454   -44772.631   -44766.856    17124.962    -61103.34    489.28008    4.7214008            0    1566.4744    20.590604   -268.28963   -1566.5961    252.97781   -654.93836    18835.335   -8719.3321            0    6370.4856 
      20    8.0678552   -44775.923   -44766.712    24620.829   -61088.791    490.42348    4.7193467            0    1565.5541    20.415031   -260.38513   -1574.1001    253.39805   -654.26837    18815.312   -8703.3072            0    6355.1072 
      25    10.975535   -44777.231     -44764.7    34381.277   -61068.889    490.53152    4.7164093            0    1566.5715    20.169755    -251.2311   -1582.8552    253.88697   -653.46042    18790.855   -8683.8355            0    6336.3093 
Loop time of 2.52987 on 4 procs for 25 steps with 384 atoms

Pair  time (%) = 2.46087 (97.2726)
Neigh time (%) = 0.0108202 (0.427696)
Comm  time (%) = 0.0567853 (2.2446)
Outpt time (%) = 0.000581682 (0.0229926)
Other time (%) = 0.000812888 (0.0321317)

Nlocal:    96 ave 96 max 96 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    5118 ave 5118 max 5118 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    79754 ave 79754 max 79754 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 319016
Ave neighs/atom = 830.771
Neighbor list builds = 5
Dangerous builds = 0
